./iterations/neb0_image09_iter96_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:57:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.65
2 0.561 0.452 0.401- 8 1.64 6 1.65
3 0.328 0.354 0.676- 5 1.64 7 1.65
4 0.369 0.584 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.515 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.680- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.880 0.414- 18 0.75
16 0.477 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472168090 0.213679660 0.494761650
0.561116880 0.452248500 0.400800590
0.328028720 0.353857080 0.676167260
0.368972120 0.584292690 0.538845160
0.335459010 0.216327460 0.586242190
0.603116760 0.299373090 0.444948840
0.296448090 0.515356570 0.670226490
0.506870160 0.599140980 0.450848330
0.339572610 0.101759930 0.680492680
0.218188850 0.209755430 0.494538070
0.659103550 0.232419420 0.325059630
0.701990790 0.305944070 0.556434550
0.150193770 0.538048600 0.656538520
0.351346370 0.575462610 0.794561430
0.323261100 0.880163260 0.414074910
0.476560410 0.678874350 0.329546560
0.611755310 0.663688760 0.535009030
0.305933570 0.852125500 0.481962070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47216809 0.21367966 0.49476165
0.56111688 0.45224850 0.40080059
0.32802872 0.35385708 0.67616726
0.36897212 0.58429269 0.53884516
0.33545901 0.21632746 0.58624219
0.60311676 0.29937309 0.44494884
0.29644809 0.51535657 0.67022649
0.50687016 0.59914098 0.45084833
0.33957261 0.10175993 0.68049268
0.21818885 0.20975543 0.49453807
0.65910355 0.23241942 0.32505963
0.70199079 0.30594407 0.55643455
0.15019377 0.53804860 0.65653852
0.35134637 0.57546261 0.79456143
0.32326110 0.88016326 0.41407491
0.47656041 0.67887435 0.32954656
0.61175531 0.66368876 0.53500903
0.30593357 0.85212550 0.48196207
position of ions in cartesian coordinates (Angst):
4.72168090 2.13679660 4.94761650
5.61116880 4.52248500 4.00800590
3.28028720 3.53857080 6.76167260
3.68972120 5.84292690 5.38845160
3.35459010 2.16327460 5.86242190
6.03116760 2.99373090 4.44948840
2.96448090 5.15356570 6.70226490
5.06870160 5.99140980 4.50848330
3.39572610 1.01759930 6.80492680
2.18188850 2.09755430 4.94538070
6.59103550 2.32419420 3.25059630
7.01990790 3.05944070 5.56434550
1.50193770 5.38048600 6.56538520
3.51346370 5.75462610 7.94561430
3.23261100 8.80163260 4.14074910
4.76560410 6.78874350 3.29546560
6.11755310 6.63688760 5.35009030
3.05933570 8.52125500 4.81962070
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743238E+03 (-0.1427917E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2866.06066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06418562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768218
eigenvalues EBANDS = -266.62545835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.32381933 eV
energy without entropy = 374.30613715 energy(sigma->0) = 374.31792527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3718726E+03 (-0.3595164E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2866.06066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06418562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445956
eigenvalues EBANDS = -638.48482207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45123299 eV
energy without entropy = 2.44677343 energy(sigma->0) = 2.44974647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9912635E+02 (-0.9878848E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2866.06066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06418562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01431995
eigenvalues EBANDS = -737.62103520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67511975 eV
energy without entropy = -96.68943970 energy(sigma->0) = -96.67989307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537907E+01 (-0.4528488E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2866.06066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06418562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833954
eigenvalues EBANDS = -742.16296140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21302636 eV
energy without entropy = -101.23136590 energy(sigma->0) = -101.21913954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9002189E-01 (-0.8998227E-01)
number of electron 50.0000001 magnetization
augmentation part 2.6970858 magnetization
Broyden mixing:
rms(total) = 0.22647E+01 rms(broyden)= 0.22638E+01
rms(prec ) = 0.27680E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2866.06066484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06418562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01802540
eigenvalues EBANDS = -742.25266915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30304825 eV
energy without entropy = -101.32107365 energy(sigma->0) = -101.30905672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8637767E+01 (-0.3084443E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1285364 magnetization
Broyden mixing:
rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2967.87665006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88758382
PAW double counting = 3150.71615884 -3089.10222710
entropy T*S EENTRO = 0.01674197
eigenvalues EBANDS = -637.14529628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66528089 eV
energy without entropy = -92.68202286 energy(sigma->0) = -92.67086154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8642250E+00 (-0.1705825E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0428409 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47948E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1133 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -2994.13618753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05623885
PAW double counting = 4858.04119883 -4796.54970536
entropy T*S EENTRO = 0.01490544
eigenvalues EBANDS = -612.06591400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80105585 eV
energy without entropy = -91.81596129 energy(sigma->0) = -91.80602433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770251E+00 (-0.5476379E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0619045 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1926 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3009.80662654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35938093
PAW double counting = 5625.85512567 -5564.37387852
entropy T*S EENTRO = 0.01379056
eigenvalues EBANDS = -597.31023074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42403071 eV
energy without entropy = -91.43782128 energy(sigma->0) = -91.42862757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8229092E-01 (-0.1305307E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0639725 magnetization
Broyden mixing:
rms(total) = 0.42381E-01 rms(broyden)= 0.42359E-01
rms(prec ) = 0.85948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
2.4419 1.0960 1.0960 1.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3025.60769710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36115901
PAW double counting = 5923.95359120 -5862.52530200
entropy T*S EENTRO = 0.01373377
eigenvalues EBANDS = -582.37563260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34173980 eV
energy without entropy = -91.35547356 energy(sigma->0) = -91.34631772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8992762E-02 (-0.4518151E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0533807 magnetization
Broyden mixing:
rms(total) = 0.30225E-01 rms(broyden)= 0.30213E-01
rms(prec ) = 0.53446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.4951 2.4951 0.9531 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3035.57474803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75162046
PAW double counting = 5937.16150149 -5875.74805374
entropy T*S EENTRO = 0.01402408
eigenvalues EBANDS = -572.77549922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33274703 eV
energy without entropy = -91.34677112 energy(sigma->0) = -91.33742173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4534341E-02 (-0.1309144E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0608048 magnetization
Broyden mixing:
rms(total) = 0.14825E-01 rms(broyden)= 0.14817E-01
rms(prec ) = 0.30182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
2.8019 1.9570 1.9570 0.9516 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3036.83673164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65456012
PAW double counting = 5853.20380501 -5791.74240657
entropy T*S EENTRO = 0.01397539
eigenvalues EBANDS = -571.46889161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33728138 eV
energy without entropy = -91.35125676 energy(sigma->0) = -91.34193984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2914215E-02 (-0.2936471E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0609262 magnetization
Broyden mixing:
rms(total) = 0.10931E-01 rms(broyden)= 0.10930E-01
rms(prec ) = 0.19278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7739
3.5905 2.5356 2.0211 0.9891 0.9891 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3039.86553799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75818331
PAW double counting = 5873.75525820 -5812.29204136
entropy T*S EENTRO = 0.01392155
eigenvalues EBANDS = -568.54838723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34019559 eV
energy without entropy = -91.35411714 energy(sigma->0) = -91.34483611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3717630E-02 (-0.1399670E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0586628 magnetization
Broyden mixing:
rms(total) = 0.44863E-02 rms(broyden)= 0.44832E-02
rms(prec ) = 0.90267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
4.1968 2.4884 2.2351 1.3952 0.9504 1.0942 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3041.46303278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77248757
PAW double counting = 5873.26662031 -5811.80386748
entropy T*S EENTRO = 0.01396650
eigenvalues EBANDS = -566.96849527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34391322 eV
energy without entropy = -91.35787972 energy(sigma->0) = -91.34856872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3441211E-02 (-0.7135098E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0581091 magnetization
Broyden mixing:
rms(total) = 0.34974E-02 rms(broyden)= 0.34949E-02
rms(prec ) = 0.57442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8967
5.4096 2.6486 2.3314 1.5084 0.9106 1.0644 1.0644 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.09924397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77980516
PAW double counting = 5879.55301047 -5818.09147551
entropy T*S EENTRO = 0.01402527
eigenvalues EBANDS = -566.34188379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34735443 eV
energy without entropy = -91.36137970 energy(sigma->0) = -91.35202952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1305501E-02 (-0.1340593E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0576903 magnetization
Broyden mixing:
rms(total) = 0.34726E-02 rms(broyden)= 0.34722E-02
rms(prec ) = 0.49315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
6.0899 2.7624 2.3310 1.9031 1.1829 1.1829 0.9440 0.9440 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.29547499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78402047
PAW double counting = 5881.26543735 -5819.80525471
entropy T*S EENTRO = 0.01400184
eigenvalues EBANDS = -566.14979782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34865993 eV
energy without entropy = -91.36266177 energy(sigma->0) = -91.35332721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1432879E-02 (-0.3537226E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0588127 magnetization
Broyden mixing:
rms(total) = 0.18118E-02 rms(broyden)= 0.18090E-02
rms(prec ) = 0.26290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
6.9014 3.2061 2.5472 1.9523 1.2691 1.1576 1.1576 0.9552 0.9552 1.0242
1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.14845279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77021461
PAW double counting = 5874.82259860 -5813.35996255
entropy T*S EENTRO = 0.01396793
eigenvalues EBANDS = -566.28686655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35009281 eV
energy without entropy = -91.36406075 energy(sigma->0) = -91.35474879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3930128E-03 (-0.5568951E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588570 magnetization
Broyden mixing:
rms(total) = 0.12820E-02 rms(broyden)= 0.12817E-02
rms(prec ) = 0.16906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
7.0140 3.3176 2.5425 2.2695 1.5202 1.0594 1.0594 1.1123 1.1123 0.9161
0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.15191124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76984586
PAW double counting = 5875.51427877 -5814.05202086
entropy T*S EENTRO = 0.01398860
eigenvalues EBANDS = -566.28307488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35048582 eV
energy without entropy = -91.36447442 energy(sigma->0) = -91.35514869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2565237E-03 (-0.4858319E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588360 magnetization
Broyden mixing:
rms(total) = 0.11357E-02 rms(broyden)= 0.11352E-02
rms(prec ) = 0.14100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
7.3034 4.0752 2.5818 2.3913 1.8007 1.1628 1.1628 1.0863 1.0863 0.9308
0.9308 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.10531418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76726363
PAW double counting = 5874.72360210 -5813.26109586
entropy T*S EENTRO = 0.01399851
eigenvalues EBANDS = -566.32760447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35074235 eV
energy without entropy = -91.36474085 energy(sigma->0) = -91.35540852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7707666E-04 (-0.1174363E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0586189 magnetization
Broyden mixing:
rms(total) = 0.51365E-03 rms(broyden)= 0.51340E-03
rms(prec ) = 0.67552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.5680 4.2986 2.7154 2.3799 1.8758 1.0227 1.0227 1.1452 1.1452 1.0769
1.0769 0.9745 0.9745 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.13007380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76920061
PAW double counting = 5876.11383603 -5814.65193964
entropy T*S EENTRO = 0.01399644
eigenvalues EBANDS = -566.30424700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35081943 eV
energy without entropy = -91.36481587 energy(sigma->0) = -91.35548491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3124777E-04 (-0.7944725E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0585193 magnetization
Broyden mixing:
rms(total) = 0.16908E-03 rms(broyden)= 0.16848E-03
rms(prec ) = 0.25427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
7.7405 4.4922 2.6395 2.6395 1.8057 1.5471 1.0179 1.0179 1.1374 1.1374
1.1141 1.1141 0.9108 0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.13267492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76959824
PAW double counting = 5876.18560636 -5814.72372674
entropy T*S EENTRO = 0.01398938
eigenvalues EBANDS = -566.30205091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35085067 eV
energy without entropy = -91.36484005 energy(sigma->0) = -91.35551380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2229089E-04 (-0.4511511E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0585406 magnetization
Broyden mixing:
rms(total) = 0.27476E-03 rms(broyden)= 0.27467E-03
rms(prec ) = 0.34878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
7.8888 4.8188 2.7748 2.7748 1.9621 1.8595 1.0073 1.0073 1.1338 1.1338
1.0836 1.0836 0.9108 0.9108 0.8649 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.12471759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76922105
PAW double counting = 5876.12428958 -5814.66233404
entropy T*S EENTRO = 0.01398766
eigenvalues EBANDS = -566.30972755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35087296 eV
energy without entropy = -91.36486063 energy(sigma->0) = -91.35553552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6032961E-05 (-0.1004544E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0585406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.20325673
-Hartree energ DENC = -3042.12563404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76928173
PAW double counting = 5876.16627481 -5814.70431612
entropy T*S EENTRO = 0.01398894
eigenvalues EBANDS = -566.30888224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35087900 eV
energy without entropy = -91.36486793 energy(sigma->0) = -91.35554198
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6813 2 -79.6837 3 -79.7585 4 -79.7264 5 -93.1512
6 -93.1203 7 -93.2038 8 -93.1181 9 -39.6960 10 -39.6684
11 -39.6780 12 -39.6277 13 -39.7508 14 -39.7356 15 -40.3640
16 -39.6694 17 -39.6245 18 -40.3733
E-fermi : -5.7198 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -23.7933 2.00000
3 -23.7781 2.00000
4 -23.2380 2.00000
5 -14.2685 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.566 0.054 0.025 -0.003 -0.068 -0.032 0.004
-0.042 0.054 -10.247 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.025 0.013 -10.253 0.065 -0.017 12.666 -0.087
0.002 -0.003 -0.037 0.065 -10.341 0.049 -0.087 12.783
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0.025 -0.032 -0.017 12.666 -0.087 0.023 -15.566 0.118
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.147 0.068 -0.008 0.060 0.028 -0.003
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0.147 0.137 2.263 -0.029 0.073 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.29929 1247.35034 -253.44850 -74.83551 -61.67551 -728.37075
Hartree 788.84646 1697.88759 555.39212 -55.53363 -41.04478 -471.49603
E(xc) -204.57583 -203.98552 -204.64785 -0.04434 -0.10366 -0.64292
Local -1449.80341 -3505.46247 -887.02466 129.58623 99.06162 1175.09047
n-local 15.29732 14.44551 14.89678 -0.06739 0.24319 0.76256
augment 7.61119 6.96360 7.87626 0.04461 0.07371 0.78962
Kinetic 751.75154 732.53373 756.02530 0.70226 3.67566 23.87265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0403827 -2.7341573 -3.3974942 -0.1477701 0.2302383 0.0056109
in kB -4.8712322 -4.3806049 -5.4433882 -0.2367540 0.3688825 0.0089897
external PRESSURE = -4.8984084 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.354E+02 0.188E+03 0.582E+02 0.363E+02 -.205E+03 -.663E+02 -.101E+01 0.172E+02 0.818E+01 0.633E-04 0.368E-03 0.296E-03
-.119E+03 -.408E+02 0.167E+03 0.121E+03 0.419E+02 -.186E+03 -.242E+01 -.110E+01 0.188E+02 0.281E-03 0.206E-03 -.743E-03
0.719E+02 0.536E+02 -.190E+03 -.672E+02 -.583E+02 0.209E+03 -.480E+01 0.480E+01 -.189E+02 -.841E-07 -.477E-04 0.754E-03
0.958E+02 -.156E+03 0.192E+02 -.109E+03 0.166E+03 -.274E+02 0.131E+02 -.104E+02 0.839E+01 -.338E-04 0.194E-03 0.611E-04
0.113E+03 0.141E+03 -.242E+02 -.116E+03 -.143E+03 0.242E+02 0.257E+01 0.220E+01 -.120E+00 -.105E-02 0.463E-03 0.112E-02
-.168E+03 0.767E+02 0.405E+02 0.171E+03 -.778E+02 -.404E+02 -.336E+01 0.115E+01 -.112E+00 0.813E-03 0.134E-02 -.605E-03
0.110E+03 -.890E+02 -.129E+03 -.112E+03 0.907E+02 0.131E+03 0.191E+01 -.160E+01 -.251E+01 0.186E-03 -.426E-03 0.474E-04
-.797E+02 -.152E+03 0.584E+02 0.815E+02 0.155E+03 -.590E+02 -.177E+01 -.294E+01 0.523E+00 0.103E-03 -.571E-03 -.186E-03
0.825E+01 0.403E+02 -.324E+02 -.816E+01 -.428E+02 0.345E+02 -.955E-01 0.248E+01 -.204E+01 -.778E-04 -.581E-04 0.994E-04
0.458E+02 0.166E+02 0.252E+02 -.482E+02 -.168E+02 -.271E+02 0.248E+01 0.151E+00 0.195E+01 -.117E-03 0.382E-05 0.304E-04
-.300E+02 0.254E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.262E+01 0.856E-04 0.235E-04 -.112E-03
-.458E+02 0.732E+01 -.282E+02 0.479E+02 -.718E+01 0.306E+02 -.208E+01 -.129E+00 -.234E+01 0.996E-04 0.706E-04 0.420E-04
0.513E+02 -.145E+02 -.858E+01 -.545E+02 0.150E+02 0.828E+01 0.314E+01 -.491E+00 0.298E+00 -.370E-04 -.137E-04 0.497E-04
-.517E+01 -.248E+02 -.484E+02 0.635E+01 0.261E+02 0.511E+02 -.118E+01 -.129E+01 -.268E+01 0.154E-04 0.152E-04 0.589E-04
0.505E+01 -.127E+02 0.284E+02 -.395E+01 0.146E+02 -.328E+02 -.114E+01 -.184E+01 0.451E+01 0.289E-04 -.130E-04 0.251E-04
0.756E+00 -.322E+02 0.428E+02 -.143E+01 0.339E+02 -.454E+02 0.660E+00 -.174E+01 0.264E+01 0.309E-04 0.200E-04 -.582E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.333E+02 0.210E+02 -.221E+01 -.136E+01 -.176E+01 0.136E-05 0.145E-06 0.327E-05
0.164E+02 -.344E+01 -.126E+02 -.175E+02 0.164E+01 0.169E+02 0.116E+01 0.188E+01 -.449E+01 0.380E-04 0.550E-05 0.105E-04
-----------------------------------------------------------------------------------------------
-.375E+01 -.844E+01 -.130E+02 0.000E+00 -.362E-13 0.533E-13 0.373E+01 0.841E+01 0.130E+02 0.425E-03 0.158E-02 0.896E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72168 2.13680 4.94762 -0.056448 0.007039 0.028908
5.61117 4.52249 4.00801 -0.009511 -0.064522 0.034344
3.28029 3.53857 6.76167 -0.030867 0.109911 0.030475
3.68972 5.84293 5.38845 -0.143543 -0.112655 0.185553
3.35459 2.16327 5.86242 0.056522 -0.076283 -0.077005
6.03117 2.99373 4.44949 0.017589 0.050326 -0.026728
2.96448 5.15357 6.70226 0.124682 0.044597 -0.175636
5.06870 5.99141 4.50848 0.109575 0.013533 -0.030335
3.39573 1.01760 6.80493 -0.003201 -0.010049 0.001916
2.18189 2.09755 4.94538 0.001802 -0.005201 0.016310
6.59104 2.32419 3.25060 -0.006718 -0.028272 -0.004753
7.01991 3.05944 5.56435 -0.000375 0.009418 -0.005214
1.50194 5.38049 6.56539 -0.003593 -0.000166 -0.004311
3.51346 5.75463 7.94561 -0.003574 -0.000682 0.017285
3.23261 8.80163 4.14075 -0.039692 0.006718 0.114085
4.76560 6.78874 3.29547 -0.012749 -0.020366 0.004565
6.11755 6.63689 5.35009 -0.007610 -0.000856 0.004243
3.05934 8.52125 4.81962 0.007709 0.077511 -0.113700
-----------------------------------------------------------------------------------
total drift: -0.019824 -0.030471 -0.009140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3508789969 eV
energy without entropy= -91.3648679326 energy(sigma->0) = -91.35554198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.972 0.005 4.214
3 1.237 2.971 0.005 4.213
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.953 0.301 1.927
8 0.673 0.957 0.306 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.529
User time (sec): 157.609
System time (sec): 0.920
Elapsed time (sec): 158.891
Maximum memory used (kb): 890840.
Average memory used (kb): N/A
Minor page faults: 168174
Major page faults: 0
Voluntary context switches: 5225